(5-chloro-2-pyridinyl) N-[3-[(5S)-3-amino-5-methyl-6,7-dihydro-2H-1,4-thiazepin-5-yl]-4-fluorophenyl]carbamate

C18H18ClFN4O2S — CID 118413136

IUPAC(5-chloro-2-pyridinyl) N-[3-[(5S)-3-amino-5-methyl-6,7-dihydro-2H-1,4-thiazepin-5-yl]-4-fluorophenyl]carbamate
SMILESC[C@@]1(c2cc(NC(=O)Oc3ccc(Cl)cn3)ccc2F)CCSCC(N)=N1
InChIInChI=1S/C18H18ClFN4O2S/c1-18(6-7-27-10-15(21)24-18)13-8-12(3-4-14(13)20)23-17(25)26-16-5-2-11(19)9-22-16/h2-5,8-9H,6-7,10H2,1H3,(H2,21,24)(H,23,25)/t18-/m0/s1
InChIKeyOAQQZULDAGKHAV-SFHVURJKSA-N
MW408.89 g/mol
LogP4.19
Rot. Bonds3

About (5-chloro-2-pyridinyl) N-[3-[(5S)-3-amino-5-methyl-6,7-dihydro-2H-1,4-thiazepin-5-yl]-4-fluorophenyl]carbamate

(5-chloro-2-pyridinyl) N-[3-[(5S)-3-amino-5-methyl-6,7-dihydro-2H-1,4-thiazepin-5-yl]-4-fluorophenyl]carbamate (PubChem CID 118413136) has the molecular formula C18H18ClFN4O2S and a molecular weight of 408.89 g/mol. Its IUPAC name is (5-chloro-2-pyridinyl) N-[3-[(5S)-3-amino-5-methyl-6,7-dihydro-2H-1,4-thiazepin-5-yl]-4-fluorophenyl]carbamate.

Molecular Properties

Compound Name(5-chloro-2-pyridinyl) N-[3-[(5S)-3-amino-5-methyl-6,7-dihydro-2H-1,4-thiazepin-5-yl]-4-fluorophenyl]carbamate
PubChem CID118413136
Molecular FormulaC18H18ClFN4O2S
Molecular Weight408.89 g/mol
Exact Mass408.08
IUPAC Name(5-chloro-2-pyridinyl) N-[3-[(5S)-3-amino-5-methyl-6,7-dihydro-2H-1,4-thiazepin-5-yl]-4-fluorophenyl]carbamate
SMILESC[C@@]1(c2cc(NC(=O)Oc3ccc(Cl)cn3)ccc2F)CCSCC(N)=N1
InChIInChI=1S/C18H18ClFN4O2S/c1-18(6-7-27-10-15(21)24-18)13-8-12(3-4-14(13)20)23-17(25)26-16-5-2-11(19)9-22-16/h2-5,8-9H,6-7,10H2,1H3,(H2,21,24)(H,23,25)/t18-/m0/s1
InChIKeyOAQQZULDAGKHAV-SFHVURJKSA-N
XLogP4.19
TPSA89.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.89
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(5-chloro-2-pyridinyl) N-[3-[(2S)-3-amino-2,5-dimethyl-1,1-dioxo-6,7-dihydro-2H-1,4-thiazepin-5-yl]-4-fluorophenyl]carbamate
CID 118413134
2-[3-[(5S)-3-amino-5-methyl-6,7-dihydro-2H-1,4-thiazepin-5-yl]-4-fluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone
CID 147832641
(5-chloro-2-pyridinyl) N-[3-[(1S,7S)-3-amino-4-thia-2-azabicyclo[5.1.0]oct-2-en-1-yl]-4-fluorophenyl]carbamate
CID 118035940
(5-chloro-2-pyridinyl) N-[3-(3-amino-4-thia-2-azabicyclo[5.1.0]oct-2-en-1-yl)-4-fluorophenyl]carbamate
CID 118035956
N-[3-[(2S)-6-amino-2,5,5-trimethyl-3,4-dihydropyridin-2-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 140946078
N-[3-[(3R)-5-amino-3-methyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 72548199
N-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 122195837
N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 59374722
N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(oxetan-2-ylmethoxy)pyrazine-2-carboxamide
CID 59250583
N-[3-[(5S)-3-amino-5-methyl-6,7-dihydro-2H-1,4-oxazepin-5-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 54579581
N-[3-[(2S)-3-amino-2,5-dimethyl-6,7-dihydro-2H-1,4-thiazepin-5-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 123976579
N-[3-[(5S)-3-amino-5-methyl-6,7-dihydro-2H-1,4-oxazepin-5-yl]-4-fluorophenyl]-3-chloro-5-(trifluoromethyl)pyridine-2-carboxamide
CID 54576280

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-pyridinyl) N-[3-[(5S)-3-amino-5-methyl-6,7-dihydro-2H-1,4-thiazepin-5-yl]-4-fluorophenyl]carbamate?
The IUPAC name of (5-chloro-2-pyridinyl) N-[3-[(5S)-3-amino-5-methyl-6,7-dihydro-2H-1,4-thiazepin-5-yl]-4-fluorophenyl]carbamate (CID 118413136) is (5-chloro-2-pyridinyl) N-[3-[(5S)-3-amino-5-methyl-6,7-dihydro-2H-1,4-thiazepin-5-yl]-4-fluorophenyl]carbamate.
What is the SMILES notation for (5-chloro-2-pyridinyl) N-[3-[(5S)-3-amino-5-methyl-6,7-dihydro-2H-1,4-thiazepin-5-yl]-4-fluorophenyl]carbamate?
The canonical SMILES for (5-chloro-2-pyridinyl) N-[3-[(5S)-3-amino-5-methyl-6,7-dihydro-2H-1,4-thiazepin-5-yl]-4-fluorophenyl]carbamate is C[C@@]1(c2cc(NC(=O)Oc3ccc(Cl)cn3)ccc2F)CCSCC(N)=N1.
What is the InChIKey of (5-chloro-2-pyridinyl) N-[3-[(5S)-3-amino-5-methyl-6,7-dihydro-2H-1,4-thiazepin-5-yl]-4-fluorophenyl]carbamate?
The InChIKey is OAQQZULDAGKHAV-SFHVURJKSA-N. The full InChI is InChI=1S/C18H18ClFN4O2S/c1-18(6-7-27-10-15(21)24-18)13-8-12(3-4-14(13)20)23-17(25)26-16-5-2-11(19)9-22-16/h2-5,8-9H,6-7,10H2,1H3,(H2,21,24)(H,23,25)/t18-/m0/s1.
What are the key properties of (5-chloro-2-pyridinyl) N-[3-[(5S)-3-amino-5-methyl-6,7-dihydro-2H-1,4-thiazepin-5-yl]-4-fluorophenyl]carbamate?
(5-chloro-2-pyridinyl) N-[3-[(5S)-3-amino-5-methyl-6,7-dihydro-2H-1,4-thiazepin-5-yl]-4-fluorophenyl]carbamate has a molecular weight of 408.89 g/mol, XLogP of 4.19, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-pyridinyl) N-[3-[(5S)-3-amino-5-methyl-6,7-dihydro-2H-1,4-thiazepin-5-yl]-4-fluorophenyl]carbamate is sourced from PubChem (CID 118413136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).