(15S)-15-methyl-N-(2-morpholin-4-ium-4-ylethyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carboxamide

C19H25N6O2S+ — CID 2033847

IUPAC(15S)-15-methyl-N-(2-morpholin-4-ium-4-ylethyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carboxamide
SMILESC[C@H]1CCCc2sc3ncn4nc(C(=O)NCC[NH+]5CCOCC5)nc4c3c21
InChIInChI=1S/C19H24N6O2S/c1-12-3-2-4-13-14(12)15-17-22-16(23-25(17)11-21-19(15)28-13)18(26)20-5-6-24-7-9-27-10-8-24/h11-12H,2-10H2,1H3,(H,20,26)/p+1/t12-/m0/s1
InChIKeyWUPSGBHRICATSV-LBPRGKRZSA-O
MW401.52 g/mol
LogP0.42
Rot. Bonds4

About (15S)-15-methyl-N-(2-morpholin-4-ium-4-ylethyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carboxamide

(15S)-15-methyl-N-(2-morpholin-4-ium-4-ylethyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carboxamide (PubChem CID 2033847) has the molecular formula C19H25N6O2S+ and a molecular weight of 401.52 g/mol. Its IUPAC name is (15S)-15-methyl-N-(2-morpholin-4-ium-4-ylethyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carboxamide.

Molecular Properties

Compound Name(15S)-15-methyl-N-(2-morpholin-4-ium-4-ylethyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carboxamide
PubChem CID2033847
Molecular FormulaC19H25N6O2S+
Molecular Weight401.52 g/mol
Exact Mass401.18
IUPAC Name(15S)-15-methyl-N-(2-morpholin-4-ium-4-ylethyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carboxamide
SMILESC[C@H]1CCCc2sc3ncn4nc(C(=O)NCC[NH+]5CCOCC5)nc4c3c21
InChIInChI=1S/C19H24N6O2S/c1-12-3-2-4-13-14(12)15-17-22-16(23-25(17)11-21-19(15)28-13)18(26)20-5-6-24-7-9-27-10-8-24/h11-12H,2-10H2,1H3,(H,20,26)/p+1/t12-/m0/s1
InChIKeyWUPSGBHRICATSV-LBPRGKRZSA-O
XLogP0.42
TPSA85.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.52
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (15S)-15-methyl-N-(2-morpholin-4-ium-4-ylethyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carboxamide with MolForge

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Related Compounds

N-(3-methoxypropyl)-15-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carboxamide
CID 4889217
N-(furan-2-ylmethyl)-15-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carboxamide
CID 4885873
N-butan-2-yl-15-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carboxamide
CID 4886089
(15R)-15-methyl-N-(2-morpholin-4-ium-4-ylethyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-amine
CID 7724121
N-(2-hydroxyethyl)-7,15-dimethyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carboxamide
CID 4860407
(2-methylpiperidin-1-yl)-(15-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)methanone
CID 4889049
[(2S)-2-ethylpiperidin-1-yl]-[(15S)-15-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl]methanone
CID 2035876
(13S)-13-tert-butyl-N-(2-morpholin-4-ylethyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carboxamide
CID 2028040
N-(3-ethoxypropyl)-7,15-dimethyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carboxamide
CID 4886581
(15S)-4-(furan-2-yl)-15-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 2033689
5,15-dimethyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 146170625
N,N-dimethyl-4-(15-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)aniline
CID 4970409

Frequently Asked Questions

What is the IUPAC name of (15S)-15-methyl-N-(2-morpholin-4-ium-4-ylethyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carboxamide?
The IUPAC name of (15S)-15-methyl-N-(2-morpholin-4-ium-4-ylethyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carboxamide (CID 2033847) is (15S)-15-methyl-N-(2-morpholin-4-ium-4-ylethyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carboxamide.
What is the SMILES notation for (15S)-15-methyl-N-(2-morpholin-4-ium-4-ylethyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carboxamide?
The canonical SMILES for (15S)-15-methyl-N-(2-morpholin-4-ium-4-ylethyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carboxamide is C[C@H]1CCCc2sc3ncn4nc(C(=O)NCC[NH+]5CCOCC5)nc4c3c21.
What is the InChIKey of (15S)-15-methyl-N-(2-morpholin-4-ium-4-ylethyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carboxamide?
The InChIKey is WUPSGBHRICATSV-LBPRGKRZSA-O. The full InChI is InChI=1S/C19H24N6O2S/c1-12-3-2-4-13-14(12)15-17-22-16(23-25(17)11-21-19(15)28-13)18(26)20-5-6-24-7-9-27-10-8-24/h11-12H,2-10H2,1H3,(H,20,26)/p+1/t12-/m0/s1.
What are the key properties of (15S)-15-methyl-N-(2-morpholin-4-ium-4-ylethyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carboxamide?
(15S)-15-methyl-N-(2-morpholin-4-ium-4-ylethyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carboxamide has a molecular weight of 401.52 g/mol, XLogP of 0.42, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (15S)-15-methyl-N-(2-morpholin-4-ium-4-ylethyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene-4-carboxamide is sourced from PubChem (CID 2033847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).