(2S)-N-(2-chloro-3-pyridinyl)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide

C16H18ClN5O2S2 — CID 9064567

IUPAC(2S)-N-(2-chloro-3-pyridinyl)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
SMILESCCC(=O)N(c1nnc(S[C@@H](C)C(=O)Nc2cccnc2Cl)s1)C1CC1
InChIInChI=1S/C16H18ClN5O2S2/c1-3-12(23)22(10-6-7-10)15-20-21-16(26-15)25-9(2)14(24)19-11-5-4-8-18-13(11)17/h4-5,8-10H,3,6-7H2,1-2H3,(H,19,24)/t9-/m0/s1
InChIKeyUAUVQTBBYVGBHV-VIFPVBQESA-N
MW411.94 g/mol
LogP3.61
Rot. Bonds7

About (2S)-N-(2-chloro-3-pyridinyl)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide

(2S)-N-(2-chloro-3-pyridinyl)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (PubChem CID 9064567) has the molecular formula C16H18ClN5O2S2 and a molecular weight of 411.94 g/mol. Its IUPAC name is (2S)-N-(2-chloro-3-pyridinyl)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(2-chloro-3-pyridinyl)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
PubChem CID9064567
Molecular FormulaC16H18ClN5O2S2
Molecular Weight411.94 g/mol
Exact Mass411.06
IUPAC Name(2S)-N-(2-chloro-3-pyridinyl)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
SMILESCCC(=O)N(c1nnc(S[C@@H](C)C(=O)Nc2cccnc2Cl)s1)C1CC1
InChIInChI=1S/C16H18ClN5O2S2/c1-3-12(23)22(10-6-7-10)15-20-21-16(26-15)25-9(2)14(24)19-11-5-4-8-18-13(11)17/h4-5,8-10H,3,6-7H2,1-2H3,(H,19,24)/t9-/m0/s1
InChIKeyUAUVQTBBYVGBHV-VIFPVBQESA-N
XLogP3.61
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.94
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-(2-acetylphenyl)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 9064606
(2S)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 8783370
(2S)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-phenylphenyl)propanamide
CID 41235019
(2S)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide
CID 8783347
2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,5-difluorophenyl)propanamide
CID 18092271
(2R)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-ethoxyphenyl)propanamide
CID 9064549
(2S)-N-cycloheptyl-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 9064588
(2R)-N-(2-chloro-3-pyridinyl)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8972934
(2R)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3,4-difluorophenyl)propanamide
CID 9064581
N-(2-chloro-3-pyridinyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 84866005
(2R)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide
CID 8783389
2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methyl-N-phenylpropanamide
CID 18197291

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-chloro-3-pyridinyl)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The IUPAC name of (2S)-N-(2-chloro-3-pyridinyl)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (CID 9064567) is (2S)-N-(2-chloro-3-pyridinyl)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(2-chloro-3-pyridinyl)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(2-chloro-3-pyridinyl)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is CCC(=O)N(c1nnc(S[C@@H](C)C(=O)Nc2cccnc2Cl)s1)C1CC1.
What is the InChIKey of (2S)-N-(2-chloro-3-pyridinyl)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The InChIKey is UAUVQTBBYVGBHV-VIFPVBQESA-N. The full InChI is InChI=1S/C16H18ClN5O2S2/c1-3-12(23)22(10-6-7-10)15-20-21-16(26-15)25-9(2)14(24)19-11-5-4-8-18-13(11)17/h4-5,8-10H,3,6-7H2,1-2H3,(H,19,24)/t9-/m0/s1.
What are the key properties of (2S)-N-(2-chloro-3-pyridinyl)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
(2S)-N-(2-chloro-3-pyridinyl)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide has a molecular weight of 411.94 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-chloro-3-pyridinyl)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 9064567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).