N-tert-butyl-2-[[(7S)-7-methyl-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetamide

C22H27N5OS — CID 9024985

IUPACN-tert-butyl-2-[[(7S)-7-methyl-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetamide
SMILESC[C@H]1CCc2c(sc3nc(-c4cccnc4)nc(NCC(=O)NC(C)(C)C)c23)C1
InChIInChI=1S/C22H27N5OS/c1-13-7-8-15-16(10-13)29-21-18(15)20(24-12-17(28)27-22(2,3)4)25-19(26-21)14-6-5-9-23-11-14/h5-6,9,11,13H,7-8,10,12H2,1-4H3,(H,27,28)(H,24,25,26)/t13-/m0/s1
InChIKeyNQCFNRMRLGQGPC-ZDUSSCGKSA-N
MW409.56 g/mol
LogP4.20
Rot. Bonds4

About N-tert-butyl-2-[[(7S)-7-methyl-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetamide

N-tert-butyl-2-[[(7S)-7-methyl-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetamide (PubChem CID 9024985) has the molecular formula C22H27N5OS and a molecular weight of 409.56 g/mol. Its IUPAC name is N-tert-butyl-2-[[(7S)-7-methyl-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[(7S)-7-methyl-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetamide
PubChem CID9024985
Molecular FormulaC22H27N5OS
Molecular Weight409.56 g/mol
Exact Mass409.19
IUPAC NameN-tert-butyl-2-[[(7S)-7-methyl-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetamide
SMILESC[C@H]1CCc2c(sc3nc(-c4cccnc4)nc(NCC(=O)NC(C)(C)C)c23)C1
InChIInChI=1S/C22H27N5OS/c1-13-7-8-15-16(10-13)29-21-18(15)20(24-12-17(28)27-22(2,3)4)25-19(26-21)14-6-5-9-23-11-14/h5-6,9,11,13H,7-8,10,12H2,1-4H3,(H,27,28)(H,24,25,26)/t13-/m0/s1
InChIKeyNQCFNRMRLGQGPC-ZDUSSCGKSA-N
XLogP4.20
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-tert-butyl-2-[[(7S)-7-methyl-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetamide with MolForge

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Related Compounds

N-tert-butyl-2-[(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]acetamide
CID 9024989
dimethyl-[2-[[(7R)-7-methyl-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]ethyl]azanium
CID 9280748
(7S)-7-methyl-N-(2-morpholin-4-ium-4-ylethyl)-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 9282535
ethyl 4-(7-methyl-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate
CID 46797966
N-(2-methoxyethyl)-2-[(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]acetamide
CID 17414846
(7S)-7-methyl-2-pyridin-3-yl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2470414
[4-[(7S)-7-methyl-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-morpholin-4-ylmethanone
CID 41023542
N-tert-butyl-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 9279709
1,1,1-trifluoro-3-[(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]propan-2-ol
CID 75414148
N-[(4-methyl-1,3-thiazol-5-yl)methyl]-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 133290069
methyl 3-[(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]piperidine-1-carboxylate
CID 133275699
4-[4-(2-fluorophenyl)piperazin-1-yl]-7-methyl-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 42909662

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[(7S)-7-methyl-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetamide?
The IUPAC name of N-tert-butyl-2-[[(7S)-7-methyl-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetamide (CID 9024985) is N-tert-butyl-2-[[(7S)-7-methyl-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetamide.
What is the SMILES notation for N-tert-butyl-2-[[(7S)-7-methyl-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetamide?
The canonical SMILES for N-tert-butyl-2-[[(7S)-7-methyl-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetamide is C[C@H]1CCc2c(sc3nc(-c4cccnc4)nc(NCC(=O)NC(C)(C)C)c23)C1.
What is the InChIKey of N-tert-butyl-2-[[(7S)-7-methyl-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetamide?
The InChIKey is NQCFNRMRLGQGPC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H27N5OS/c1-13-7-8-15-16(10-13)29-21-18(15)20(24-12-17(28)27-22(2,3)4)25-19(26-21)14-6-5-9-23-11-14/h5-6,9,11,13H,7-8,10,12H2,1-4H3,(H,27,28)(H,24,25,26)/t13-/m0/s1.
What are the key properties of N-tert-butyl-2-[[(7S)-7-methyl-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetamide?
N-tert-butyl-2-[[(7S)-7-methyl-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetamide has a molecular weight of 409.56 g/mol, XLogP of 4.20, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[(7S)-7-methyl-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetamide is sourced from PubChem (CID 9024985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).