(1S,3R,4R)-N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-3-(cyclopentylamino)-4-propoxycyclohexane-1-carboxamide

C18H31N5O2S — CID 162636539

IUPAC(1S,3R,4R)-N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-3-(cyclopentylamino)-4-propoxycyclohexane-1-carboxamide
SMILESCCCO[C@@H]1CC[C@H](C(=O)NCc2nnc(N)s2)C[C@H]1NC1CCCC1
InChIInChI=1S/C18H31N5O2S/c1-2-9-25-15-8-7-12(10-14(15)21-13-5-3-4-6-13)17(24)20-11-16-22-23-18(19)26-16/h12-15,21H,2-11H2,1H3,(H2,19,23)(H,20,24)/t12-,14+,15+/m0/s1
InChIKeyKBAPTAXLXSGRKR-NWANDNLSSA-N
MW381.55 g/mol
LogP2.23
Rot. Bonds8

About (1S,3R,4R)-N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-3-(cyclopentylamino)-4-propoxycyclohexane-1-carboxamide

(1S,3R,4R)-N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-3-(cyclopentylamino)-4-propoxycyclohexane-1-carboxamide (PubChem CID 162636539) has the molecular formula C18H31N5O2S and a molecular weight of 381.55 g/mol. Its IUPAC name is (1S,3R,4R)-N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-3-(cyclopentylamino)-4-propoxycyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1S,3R,4R)-N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-3-(cyclopentylamino)-4-propoxycyclohexane-1-carboxamide
PubChem CID162636539
Molecular FormulaC18H31N5O2S
Molecular Weight381.55 g/mol
Exact Mass381.22
IUPAC Name(1S,3R,4R)-N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-3-(cyclopentylamino)-4-propoxycyclohexane-1-carboxamide
SMILESCCCO[C@@H]1CC[C@H](C(=O)NCc2nnc(N)s2)C[C@H]1NC1CCCC1
InChIInChI=1S/C18H31N5O2S/c1-2-9-25-15-8-7-12(10-14(15)21-13-5-3-4-6-13)17(24)20-11-16-22-23-18(19)26-16/h12-15,21H,2-11H2,1H3,(H2,19,23)(H,20,24)/t12-,14+,15+/m0/s1
InChIKeyKBAPTAXLXSGRKR-NWANDNLSSA-N
XLogP2.23
TPSA102.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.55
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(1S,3R,4R)-3-(cyclopentylamino)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-propoxycyclohexane-1-carboxamide
CID 157012237
(1S,3R,4R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)amino]-N-(cyclohexen-1-ylmethyl)-4-propoxycyclohexane-1-carboxamide
CID 162634594
(1S,3R,4R)-3-[(1-methylpiperidin-4-yl)amino]-N-[(3-methyl-4-pyridinyl)methyl]-4-propoxycyclohexane-1-carboxamide
CID 157012705
N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-4-[(4-ethoxypyrimidin-2-yl)amino]cyclohexane-1-carboxamide
CID 170505613
(1S,3R,4R)-3-propoxy-N-(1H-pyrazol-5-ylmethyl)-4-(thian-4-ylamino)cyclohexane-1-carboxamide
CID 157018521
(1S,3R,4R)-4-(oxan-4-ylamino)-3-propoxy-N-(pyridin-4-ylmethyl)cyclohexane-1-carboxamide
CID 157018454
(1S,3R,4R)-4-amino-3-propoxy-N-(pyrazin-2-ylmethyl)cyclohexane-1-carboxamide
CID 155500784
(1S,3R,4R)-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-(propan-2-ylamino)-4-propoxycyclohexane-1-carboxamide
CID 157015880
formic acid;(1S,3R,4R)-3-(oxan-4-ylamino)-4-propoxy-N-[2-(triazol-1-yl)ethyl]cyclohexane-1-carboxamide
CID 163341720
N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-1-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 155493660
3-amino-N-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)methyl]cyclopentane-1-carboxamide
CID 119820909
6-amino-N-[(1R,2R,5S)-5-[[2-(methylamino)-2-oxoethyl]carbamoyl]-2-propoxycyclohexyl]pyridine-3-carboxamide
CID 157015044

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R)-N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-3-(cyclopentylamino)-4-propoxycyclohexane-1-carboxamide?
The IUPAC name of (1S,3R,4R)-N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-3-(cyclopentylamino)-4-propoxycyclohexane-1-carboxamide (CID 162636539) is (1S,3R,4R)-N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-3-(cyclopentylamino)-4-propoxycyclohexane-1-carboxamide.
What is the SMILES notation for (1S,3R,4R)-N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-3-(cyclopentylamino)-4-propoxycyclohexane-1-carboxamide?
The canonical SMILES for (1S,3R,4R)-N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-3-(cyclopentylamino)-4-propoxycyclohexane-1-carboxamide is CCCO[C@@H]1CC[C@H](C(=O)NCc2nnc(N)s2)C[C@H]1NC1CCCC1.
What is the InChIKey of (1S,3R,4R)-N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-3-(cyclopentylamino)-4-propoxycyclohexane-1-carboxamide?
The InChIKey is KBAPTAXLXSGRKR-NWANDNLSSA-N. The full InChI is InChI=1S/C18H31N5O2S/c1-2-9-25-15-8-7-12(10-14(15)21-13-5-3-4-6-13)17(24)20-11-16-22-23-18(19)26-16/h12-15,21H,2-11H2,1H3,(H2,19,23)(H,20,24)/t12-,14+,15+/m0/s1.
What are the key properties of (1S,3R,4R)-N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-3-(cyclopentylamino)-4-propoxycyclohexane-1-carboxamide?
(1S,3R,4R)-N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-3-(cyclopentylamino)-4-propoxycyclohexane-1-carboxamide has a molecular weight of 381.55 g/mol, XLogP of 2.23, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R)-N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-3-(cyclopentylamino)-4-propoxycyclohexane-1-carboxamide is sourced from PubChem (CID 162636539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).